12308714 -OEChem-12061804013D 67 71 0 1 0 0 0 0 0999 V2000 0.7972 -1.9247 0.5885 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3606 -2.1506 -1.0653 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9250 1.5515 1.4716 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6657 0.3592 1.4881 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9415 -3.9092 0.2893 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1132 -0.2769 -1.1086 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6341 0.9752 -0.3097 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1861 1.2873 -0.4690 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9594 -0.0199 -0.0625 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2306 0.5369 -0.1297 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0042 -1.5097 -0.7678 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3647 -0.5418 -0.7722 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2999 2.2143 -0.4391 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5106 -1.2317 -0.9113 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7900 1.9080 -0.6580 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5089 0.1376 0.0958 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6490 0.1493 -0.6490 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1441 -0.0516 -2.6443 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5484 1.8170 -1.8745 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6159 2.3801 0.5004 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0499 -1.6444 -1.1156 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1449 0.4732 1.4122 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4724 -1.3251 -0.9184 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8203 1.3743 0.9547 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7856 2.4178 1.1471 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0796 -1.0855 0.8572 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2880 0.2645 -1.2213 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8337 0.5249 0.1981 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5427 -2.9914 0.9933 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2599 1.8312 0.5347 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7206 -0.3351 0.8016 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8150 -2.8815 2.4630 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3782 1.6768 1.3206 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5529 0.6915 0.7484 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6197 -0.2397 0.9626 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7357 -2.3483 -1.4243 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0260 2.8860 -1.2387 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2224 2.7989 0.4867 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7434 -1.0563 -1.9657 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1078 -2.1066 -0.6550 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3874 2.7086 -0.2054 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9915 1.9714 -1.7358 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8164 0.5987 -1.6404 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3233 0.8948 -2.9330 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1493 -0.0603 -3.0627 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3906 -0.8472 -3.1785 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7247 2.3593 -2.3457 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3842 2.5268 -1.8481 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8501 1.0257 -2.5629 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9516 3.2272 0.6461 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6916 -2.5356 -1.6014 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5385 -0.4770 1.7931 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1305 0.5612 1.8023 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7220 1.2814 1.8743 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0303 3.2488 1.7998 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5612 -1.2360 1.8107 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0043 -2.0083 0.2748 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1422 -0.9526 1.0940 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1285 1.2263 -1.7124 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3687 0.2029 -1.0416 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0333 -0.5338 -1.9248 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8160 2.7717 0.2423 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8226 -1.4089 0.8562 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8920 -3.0548 3.0213 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2250 -1.8971 2.7005 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5529 -3.6357 2.7512 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0482 2.3674 1.8113 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 29 1 0 0 0 0 2 23 2 0 0 0 0 3 24 2 0 0 0 0 4 31 1 0 0 0 0 4 33 1 0 0 0 0 5 29 2 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 18 1 0 0 0 0 7 8 1 0 0 0 0 7 13 1 0 0 0 0 7 34 1 0 0 0 0 8 9 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 14 1 0 0 0 0 9 16 1 0 0 0 0 9 35 1 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 10 17 1 0 0 0 0 10 22 1 0 0 0 0 11 14 1 0 0 0 0 11 36 1 0 0 0 0 12 21 2 0 0 0 0 13 15 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 24 1 0 0 0 0 16 26 1 0 0 0 0 16 27 1 0 0 0 0 17 23 1 0 0 0 0 17 28 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 25 2 0 0 0 0 20 50 1 0 0 0 0 21 23 1 0 0 0 0 21 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 24 25 1 0 0 0 0 25 55 1 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 26 58 1 0 0 0 0 27 59 1 0 0 0 0 27 60 1 0 0 0 0 27 61 1 0 0 0 0 28 30 1 0 0 0 0 28 31 2 0 0 0 0 29 32 1 0 0 0 0 30 33 2 0 0 0 0 30 62 1 0 0 0 0 31 63 1 0 0 0 0 32 64 1 0 0 0 0 32 65 1 0 0 0 0 32 66 1 0 0 0 0 33 67 1 0 0 0 0 M END > 12308714 > 0.8 > 1 > 29 1 -0.43 10 0.14 11 0.28 12 -0.28 16 0.06 17 0.24 2 -0.57 20 -0.29 21 -0.14 23 0.49 24 0.49 25 -0.14 28 -0.18 29 0.66 3 -0.57 30 -0.15 31 -0.01 32 0.06 33 -0.01 4 -0.28 5 -0.57 50 0.15 51 0.15 55 0.15 6 0.14 62 0.15 63 0.15 67 0.15 8 0.14 > 4.2 > 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 16 26 27 hydrophobe 5 10 12 17 21 23 rings 5 4 28 30 31 33 rings 6 6 7 10 12 13 15 rings 6 6 7 8 9 11 14 rings 6 8 9 16 20 24 25 rings > 33 > 7 > 0 > 0 > 0 > 0 > 1 > 2 > 00BBD0EA00000001 > 122.884 > 50.854 > 10006869 2 18127123083510448189 10674148 151 18272654559291432856 10906281 52 18266179633778240356 11534866 41 17749120989244664195 11578080 2 17388523918188951396 12236239 1 17988924483045161749 12422481 6 18412259515208159069 12596602 18 18060422430370963075 12788726 201 16988005973328458033 13140716 1 18337673134483119620 13583140 156 18187363212872630357 13692114 37 18262241152609641131 13782708 43 15285355137201265009 14341114 328 18412821395529847278 14739800 52 17917421012977117745 14787075 74 18270671103863669612 14790565 3 18339643463589194509 14849402 71 18337672022730817800 14863182 85 18041290880550371230 17349148 13 17312825991596812853 17980427 23 17917709149870558765 1813 80 17313108531345689797 20511986 3 18201428178199576693 20691752 17 18188196715210571652 20739085 24 17968104165153438245 21033648 29 18200304559078702336 21421861 104 18262515879674998203 21859007 373 18117556220279601461 22956985 138 17170663386212575178 23559900 14 17631745841898364799 23569914 2 16339996721881990897 3178227 256 18261111859904493904 3411729 13 18272655631793683529 34934 24 18202562882509710453 350125 39 18341899575771643100 3680242 22 18410290294293376026 392239 28 18335971039170607322 4093350 32 16773801390232857540 4340502 62 18408046203845974603 465052 167 16443065006441335912 5104073 3 18342453793934751811 59755656 215 18130518439619536204 6086070 43 17774135960966270897 70251023 43 17978240352887260250 > 649.78 13.09 3.16 1.8 10.93 1.91 -0.08 -4.73 5.71 -1.97 1.03 -0.41 0.3 -1.11 > 1419.359 > 351.5 > 2 5 10 $$$$